Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate
TL;DR: Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate (CAS 16882-08-9) is a chemical compound with molecular formula C18H14O4 and molecular weight 294.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[2-(4-methoxycarbonylphenyl)ethynyl]benzoate
Also Known As: Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate, benzoic acid, 4,4'-(1,2-ethynediyl)bis-, dimethyl ester, bis(4-(methoxycarbonyl)phenyl)acetylene, methyl 4-[2-(4-methoxycarbonylphenyl)ethynyl]benzoate, 1,2-bis(4'-carbomethoxyphenyl)ethyne
| Molecular Formula | C18H14O4 |
|---|---|
| Molecular Weight | 294.09 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 294.0892 |
| Heavy Atoms | 22 |
| Complexity | 414.0 |
Chemical Identifiers
| CAS Number | 16882-08-9 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)OC |
| InChIKey | HVBNYTAAHLESOR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate (CAS 16882-08-9), with molecular formula C18H14O4 and molecular weight 294.09 g/mol. IUPAC: methyl 4-[2-(4-methoxycarbonylphenyl)ethynyl]benzoate.
Chemical Property Profile of Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate
Property Insights of Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate
The XLogP value of 4.3 indicates that Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate?
The CAS number of Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate is 16882-08-9.
What is the molecular formula of Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate?
The molecular formula of Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate is C18H14O4.
What is the molecular weight of Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate?
The molecular weight of Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate is 294.09 g/mol.
Where can I buy Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate?
You can request a quote for Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 4,4'-(ethyne-1,2-diyl)dibenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.